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TlH6PtSe

Alexandria ALEX

Alex-ID: agm006982299 · Space group: Cm (#8)

Basic Information

Formula
TlH6PtSe
Alex-ID
agm006982299
Elements
4
Sites
9
Space group
Cm (#8)
Crystal system
monoclinic
Volume
149.69
ų
Cell a
5.3094
Å
Cell b
5.3094
Å
Cell c
7.6209
Å
α angle
75.81
°
β angle
104.19
°
γ angle
133.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlH6PtSe
Tl
1.00 · 11.1%
H
6.00 · 66.7%
Pt
1.00 · 11.1%
Se
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1752
eV/atom
Formation energy
0.0321
eV/atom
Corrected total energy
-31.0946
eV
Raw total energy
-31.0946
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.1214
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_1005_spg8

Decomposition

H10Pt Tl2H2Se H3Pt TlPt2Se3

Computed at

2025-05-29 19:16:46

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006982299).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm006982299
data_agm006982299
_cell_length_a     5.30936
_cell_length_b     5.30936
_cell_length_c     7.62091
_cell_angle_alpha  75.81092
_cell_angle_beta   104.18908
_cell_angle_gamma  133.70101
_cell_volume       149.69033
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Tl1 Tl 0.26449 0.73551 0.22388 1.00000
  H1 H 0.97368 0.77286 0.50482 1.00000
  H2 H 0.21167 0.28593 0.77593 1.00000
  H3 H 0.71407 0.78833 0.77593 1.00000
  H4 H 0.47908 0.52092 0.59744 1.00000
  H5 H 0.22714 0.02632 0.50482 1.00000
  H6 H 0.63775 0.36225 0.26152 1.00000
  Pt1 Pt 0.55704 0.44296 0.43102 1.00000
  Se1 Se 0.94701 0.05299 0.91119 1.00000
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